(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

C24H34N6O4 — CID 171338889

IUPAC(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCc2ccn[nH]2)C3)nc(C)n1.O=CO
InChIInChI=1S/C23H32N6O2.CH2O2/c1-14(2)7-9-23(22(31)24-13-17-8-10-25-28-17)12-18-5-6-20(23)29(18)21(30)19-11-15(3)26-16(4)27-19;2-1-3/h8,10-11,14,18,20H,5-7,9,12-13H2,1-4H3,(H,24,31)(H,25,28);1H,(H,2,3)/t18-,20+,23+;/m1./s1
InChIKeyLZAWZHVVGJJZEC-JQSLRTAOSA-N
MW470.57 g/mol
LogP2.63
Rot. Bonds7

About (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (PubChem CID 171338889) has the molecular formula C24H34N6O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.

Molecular Properties

Compound Name(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
PubChem CID171338889
Molecular FormulaC24H34N6O4
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Name(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCc2ccn[nH]2)C3)nc(C)n1.O=CO
InChIInChI=1S/C23H32N6O2.CH2O2/c1-14(2)7-9-23(22(31)24-13-17-8-10-25-28-17)12-18-5-6-20(23)29(18)21(30)19-11-15(3)26-16(4)27-19;2-1-3/h8,10-11,14,18,20H,5-7,9,12-13H2,1-4H3,(H,24,31)(H,25,28);1H,(H,2,3)/t18-,20+,23+;/m1./s1
InChIKeyLZAWZHVVGJJZEC-JQSLRTAOSA-N
XLogP2.63
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid with MolForge

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Related Compounds

(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 155491651
N-[(3R,4R)-4-methyl-1-[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide
CID 167774410
(3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone
CID 167962478
rel-(1S,2S,4R)-N-(2-hydroxyethyl)-2-(3-methylbutyl)-7-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169412417
rel-(1S,2S,4R)-7-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2-(3-methylbutyl)-N-(1H-pyrazol-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169412945
rel-(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methyl-4-pyrimidinyl)-N-[2-(1H-pyrazol-3-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide formate
CID 170512587
formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 171713129

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The IUPAC name of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (CID 171338889) is (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.
What is the SMILES notation for (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The canonical SMILES for (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is Cc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCc2ccn[nH]2)C3)nc(C)n1.O=CO.
What is the InChIKey of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The InChIKey is LZAWZHVVGJJZEC-JQSLRTAOSA-N. The full InChI is InChI=1S/C23H32N6O2.CH2O2/c1-14(2)7-9-23(22(31)24-13-17-8-10-25-28-17)12-18-5-6-20(23)29(18)21(30)19-11-15(3)26-16(4)27-19;2-1-3/h8,10-11,14,18,20H,5-7,9,12-13H2,1-4H3,(H,24,31)(H,25,28);1H,(H,2,3)/t18-,20+,23+;/m1./s1.
What are the key properties of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid has a molecular weight of 470.57 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is sourced from PubChem (CID 171338889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).